butyl N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate

C15H16F3N3O3 — CID 135326288

IUPACbutyl N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate
SMILESCCCCOC(=O)NCc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C15H16F3N3O3/c1-2-3-8-23-14(22)19-9-10-4-6-11(7-5-10)12-20-13(24-21-12)15(16,17)18/h4-7H,2-3,8-9H2,1H3,(H,19,22)
InChIKeyFBGHCBAZGONORV-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.78
Rot. Bonds6

About butyl N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate

butyl N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate (PubChem CID 135326288) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is butyl N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebutyl N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate
PubChem CID135326288
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Namebutyl N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate
SMILESCCCCOC(=O)NCc1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C15H16F3N3O3/c1-2-3-8-23-14(22)19-9-10-4-6-11(7-5-10)12-20-13(24-21-12)15(16,17)18/h4-7H,2-3,8-9H2,1H3,(H,19,22)
InChIKeyFBGHCBAZGONORV-UHFFFAOYSA-N
XLogP3.78
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 135326270
ethyl 2-oxo-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetate
CID 129285064
(2S)-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 155220226
2-methoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 135281400
2-(1-fluoroethoxy)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide
CID 142438590
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl N-propan-2-ylcarbamate
CID 166559367
1-prop-2-enyl-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 135326353
[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] N-(2-methoxyethyl)carbamate
CID 145340160
2-methyl-N-[2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]butanamide
CID 135326242
3-[(4-methoxyphenyl)methylamino]-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 155708382
N-(3-ethoxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489886

Frequently Asked Questions

What is the IUPAC name of butyl N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate?
The IUPAC name of butyl N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate (CID 135326288) is butyl N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate.
What is the SMILES notation for butyl N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate?
The canonical SMILES for butyl N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate is CCCCOC(=O)NCc1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of butyl N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate?
The InChIKey is FBGHCBAZGONORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c1-2-3-8-23-14(22)19-9-10-4-6-11(7-5-10)12-20-13(24-21-12)15(16,17)18/h4-7H,2-3,8-9H2,1H3,(H,19,22).
What are the key properties of butyl N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate?
butyl N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate has a molecular weight of 343.31 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 135326288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).